# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1288-n-bn-100k_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2mj9cv
_database_code_depnum_ccdc_archive 'CCDC 2428737'
loop_
_audit_author_name
_audit_author_address
'Qin Changsheng'
;Guilin university of technology
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2025-03-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H9 N3 O2'
_chemical_formula_sum            'C10 H9 N3 O2'
_chemical_formula_weight         203.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   5.54010(10)
_cell_length_b                   21.2296(6)
_cell_length_c                   31.9506(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3757.84(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    16926
_cell_measurement_temperature    100.02(11)
_cell_measurement_theta_max      29.3180
_cell_measurement_theta_min      1.9000
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            42696
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.461
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  55.00   0.50    2.50    --   10.52 -99.00-120.00  132
  2  ω      7.00  35.00   0.50    2.50    --   10.52 -99.00-180.00   56
  3  ω    -10.00  52.00   0.50    2.50    --   10.52 -99.00 -23.00  124
  4  ω    -34.00  23.00   0.50    2.50    --   10.52 -19.00   0.00  114
  5  ω    -84.00  16.00   0.50    2.50    --  -11.15 -57.00 -60.00  200
  6  ω    -77.00 -42.00   0.50    2.50    --  -11.15 -57.00-120.00   70
  7  ω    -35.00 -10.00   0.50    2.50    --  -11.15 -57.00-120.00   50
  8  ω     20.00  55.00   0.50    2.50    --  -11.15  57.00  90.00   70
  9  ω    -54.00   4.00   0.50    2.50    --  -11.15  99.00  82.00  116
 10  ω    -37.00  -8.00   0.50    2.50    --  -11.15  57.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1053086000
_diffrn_orient_matrix_UB_12      0.0180417000
_diffrn_orient_matrix_UB_13      0.0039377000
_diffrn_orient_matrix_UB_21      -0.0603760000
_diffrn_orient_matrix_UB_22      -0.0274906000
_diffrn_orient_matrix_UB_23      0.0070553000
_diffrn_orient_matrix_UB_31      0.0406023000
_diffrn_orient_matrix_UB_32      0.0059409000
_diffrn_orient_matrix_UB_33      0.0206801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3629
_reflns_number_total             4638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6), C20(H20), C10(H10), C3(H3), C17(H17), C7(H7), C13(H13),
 C18(H18), C9(H9), C19(H19), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.60912(17) 0.48656(4) 0.37007(3) 0.0262(2) Uani 1 1 d . . . . .
O1 O 0.23362(17) 0.35404(4) 0.37964(3) 0.0271(2) Uani 1 1 d . . . . .
O2 O -0.36890(17) 0.35562(5) 0.28184(3) 0.0290(2) Uani 1 1 d . . . . .
O4 O 1.22100(17) 0.49219(5) 0.46553(3) 0.0318(2) Uani 1 1 d . . . . .
N1 N -0.06857(18) 0.35075(5) 0.33087(3) 0.0196(2) Uani 1 1 d . . . . .
N4 N 0.91874(18) 0.49218(5) 0.41705(3) 0.0193(2) Uani 1 1 d . . . . .
N2 N 0.19428(19) 0.43586(5) 0.33490(3) 0.0212(2) Uani 1 1 d . . . . .
N5 N 0.6475(2) 0.40851(5) 0.41785(3) 0.0227(2) Uani 1 1 d . . . . .
N3 N 0.08544(19) 0.46793(5) 0.30335(3) 0.0222(2) Uani 1 1 d . . . . .
N6 N 0.7524(2) 0.38070(5) 0.45144(3) 0.0256(2) Uani 1 1 d . . . . .
C11 C 0.7174(2) 0.46385(6) 0.40009(4) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.1275(2) 0.37864(6) 0.35017(4) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.0041(2) 0.23483(6) 0.32649(4) 0.0194(3) Uani 1 1 d . . . . .
C16 C 0.7009(2) 0.61002(6) 0.44333(4) 0.0207(3) Uani 1 1 d . . . . .
H16 H 0.607043 0.572710 0.445497 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9159(2) 0.60943(6) 0.42087(4) 0.0186(2) Uani 1 1 d . . . . .
C14 C 1.0068(2) 0.55130(6) 0.39854(4) 0.0208(3) Uani 1 1 d . . . . .
H14A H 0.955679 0.553158 0.368874 0.025 Uiso 1 1 calc R U . . .
H14B H 1.185468 0.551310 0.399138 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2132(2) 0.24463(6) 0.30350(4) 0.0217(3) Uani 1 1 d . . . . .
H6 H 0.266778 0.286370 0.298162 0.026 Uiso 1 1 calc R U . . .
C2 C -0.1946(2) 0.37981(6) 0.29843(4) 0.0214(3) Uani 1 1 d . . . . .
C20 C 1.0500(2) 0.66482(6) 0.41750(4) 0.0223(3) Uani 1 1 d . . . . .
H20 H 1.196512 0.664885 0.402036 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0729(2) 0.17328(6) 0.33364(4) 0.0244(3) Uani 1 1 d . . . . .
H10 H -0.216345 0.165968 0.349198 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0994(2) 0.44165(6) 0.28654(4) 0.0226(3) Uani 1 1 d . . . . .
H3 H -0.180161 0.463882 0.264870 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6230(2) 0.66517(6) 0.46265(4) 0.0236(3) Uani 1 1 d . . . . .
H17 H 0.476879 0.665232 0.478225 0.028 Uiso 1 1 calc R U . . .
C12 C 1.0427(2) 0.46692(6) 0.45112(4) 0.0231(3) Uani 1 1 d . . . . .
C7 C 0.3449(2) 0.19390(6) 0.28823(4) 0.0253(3) Uani 1 1 d . . . . .
H7 H 0.488175 0.201151 0.272612 0.030 Uiso 1 1 calc R U . . .
C4 C -0.1433(2) 0.28786(6) 0.34544(4) 0.0217(3) Uani 1 1 d . . . . .
H4A H -0.315495 0.281379 0.338337 0.026 Uiso 1 1 calc R U . . .
H4B H -0.128195 0.286135 0.376292 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9382(3) 0.40834(6) 0.46699(4) 0.0282(3) Uani 1 1 d . . . . .
H13 H 1.013359 0.389316 0.490544 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7574(3) 0.71996(6) 0.45928(4) 0.0262(3) Uani 1 1 d . . . . .
H18 H 0.703581 0.757522 0.472466 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0576(3) 0.12263(6) 0.31825(4) 0.0284(3) Uani 1 1 d . . . . .
H9 H 0.002965 0.080861 0.323163 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9711(2) 0.71979(6) 0.43657(4) 0.0263(3) Uani 1 1 d . . . . .
H19 H 1.063215 0.757340 0.434082 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2683(3) 0.13282(7) 0.29567(4) 0.0275(3) Uani 1 1 d . . . . .
H8 H 0.359175 0.098151 0.285407 0.033 Uiso 1 1 calc R U . . .
H2 H 0.330(3) 0.4544(7) 0.3464(5) 0.034(4) Uiso 1 1 d . . . . .
H5 H 0.514(3) 0.3883(8) 0.4068(5) 0.040(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C11 1.2299(15) . ?
O1 C1 1.2266(15) . ?
O2 C2 1.2154(15) . ?
O4 C12 1.2148(16) . ?
N1 C1 1.3825(16) . ?
N1 C2 1.3936(16) . ?
N1 C4 1.4734(16) . ?
N4 C11 1.3783(16) . ?
N4 C14 1.4708(15) . ?
N4 C12 1.3943(16) . ?
N2 N3 1.3579(15) . ?
N2 C1 1.3602(16) . ?
N2 H2 0.924(17) . ?
N5 N6 1.3560(15) . ?
N5 C11 1.3608(16) . ?
N5 H5 0.926(18) . ?
N3 C3 1.2838(16) . ?
N6 C13 1.2852(18) . ?
C5 C6 1.3873(17) . ?
C5 C10 1.3934(18) . ?
C5 C4 1.5170(17) . ?
C16 H16 0.9500 . ?
C16 C15 1.3904(17) . ?
C16 C17 1.3923(18) . ?
C15 C14 1.5119(17) . ?
C15 C20 1.3953(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3893(18) . ?
C2 C3 1.4649(18) . ?
C20 H20 0.9500 . ?
C20 C19 1.3873(19) . ?
C10 H10 0.9500 . ?
C10 C9 1.3862(19) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.3853(19) . ?
C12 C13 1.4624(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(2) . ?
C19 H19 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 122.40(11) . . ?
C1 N1 C4 117.91(10) . . ?
C2 N1 C4 119.69(10) . . ?
C11 N4 C14 118.87(10) . . ?
C11 N4 C12 122.52(11) . . ?
C12 N4 C14 118.61(10) . . ?
N3 N2 C1 126.40(11) . . ?
N3 N2 H2 116.2(10) . . ?
C1 N2 H2 117.4(10) . . ?
N6 N5 C11 125.73(11) . . ?
N6 N5 H5 116.3(10) . . ?
C11 N5 H5 118.0(10) . . ?
C3 N3 N2 116.54(11) . . ?
C13 N6 N5 116.78(11) . . ?
O3 C11 N4 122.02(11) . . ?
O3 C11 N5 121.65(11) . . ?
N5 C11 N4 116.31(11) . . ?
O1 C1 N1 122.45(11) . . ?
O1 C1 N2 121.68(11) . . ?
N2 C1 N1 115.85(11) . . ?
C6 C5 C10 118.90(12) . . ?
C6 C5 C4 123.34(11) . . ?
C10 C5 C4 117.74(11) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.13(12) . . ?
C17 C16 H16 119.9 . . ?
C16 C15 C14 122.43(11) . . ?
C16 C15 C20 119.26(12) . . ?
C20 C15 C14 118.28(11) . . ?
N4 C14 C15 113.35(10) . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.55(12) . . ?
C7 C6 H6 119.7 . . ?
O2 C2 N1 122.36(12) . . ?
O2 C2 C3 123.49(12) . . ?
N1 C2 C3 114.15(11) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.46(12) . . ?
C19 C20 H20 119.8 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.63(12) . . ?
C9 C10 H10 119.7 . . ?
N3 C3 C2 124.63(12) . . ?
N3 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.31(12) . . ?
C18 C17 H17 119.8 . . ?
O4 C12 N4 121.78(12) . . ?
O4 C12 C13 124.45(12) . . ?
N4 C12 C13 113.77(11) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.30(12) . . ?
C8 C7 H7 119.9 . . ?
N1 C4 C5 113.27(10) . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N6 C13 C12 124.84(12) . . ?
N6 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.80(12) . . ?
C19 C18 H18 120.1 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.12(12) . . ?
C8 C9 H9 119.9 . . ?
C20 C19 C18 120.04(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C7 C8 C9 119.50(13) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O3 0.924(17) 1.852(17) 2.7754(14) 176.3(15) . yes
N5 H5 O1 0.926(18) 1.921(19) 2.8432(15) 173.6(16) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C2 C3 N3 -179.40(13) . . . . ?
O4 C12 C13 N6 -178.64(13) . . . . ?
N1 C2 C3 N3 0.98(18) . . . . ?
N4 C12 C13 N6 1.1(2) . . . . ?
N2 N3 C3 C2 -1.48(18) . . . . ?
N5 N6 C13 C12 0.0(2) . . . . ?
N3 N2 C1 O1 -178.02(12) . . . . ?
N3 N2 C1 N1 1.02(18) . . . . ?
N6 N5 C11 O3 -178.51(11) . . . . ?
N6 N5 C11 N4 2.82(18) . . . . ?
C11 N4 C14 C15 95.75(12) . . . . ?
C11 N4 C12 O4 179.44(12) . . . . ?
C11 N4 C12 C13 -0.33(17) . . . . ?
C11 N5 N6 C13 -2.11(19) . . . . ?
C1 N1 C2 O2 -179.01(12) . . . . ?
C1 N1 C2 C3 0.61(17) . . . . ?
C1 N1 C4 C5 -82.06(13) . . . . ?
C1 N2 N3 C3 0.44(18) . . . . ?
C5 C6 C7 C8 0.23(19) . . . . ?
C5 C10 C9 C8 0.4(2) . . . . ?
C16 C15 C14 N4 -25.99(16) . . . . ?
C16 C15 C20 C19 0.45(18) . . . . ?
C16 C17 C18 C19 -0.10(19) . . . . ?
C15 C16 C17 C18 0.69(18) . . . . ?
C15 C20 C19 C18 0.14(19) . . . . ?
C14 N4 C11 O3 -0.16(17) . . . . ?
C14 N4 C11 N5 178.51(10) . . . . ?
C14 N4 C12 O4 -0.51(18) . . . . ?
C14 N4 C12 C13 179.72(11) . . . . ?
C14 C15 C20 C19 178.43(11) . . . . ?
C6 C5 C10 C9 0.36(19) . . . . ?
C6 C5 C4 N1 10.33(17) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C2 N1 C1 O1 177.52(11) . . . . ?
C2 N1 C1 N2 -1.50(17) . . . . ?
C2 N1 C4 C5 97.63(13) . . . . ?
C20 C15 C14 N4 156.10(11) . . . . ?
C10 C5 C6 C7 -0.66(18) . . . . ?
C10 C5 C4 N1 -171.30(11) . . . . ?
C10 C9 C8 C7 -0.8(2) . . . . ?
C17 C16 C15 C14 -178.75(11) . . . . ?
C17 C16 C15 C20 -0.86(17) . . . . ?
C17 C18 C19 C20 -0.31(19) . . . . ?
C12 N4 C11 O3 179.89(11) . . . . ?
C12 N4 C11 N5 -1.44(17) . . . . ?
C12 N4 C14 C15 -84.30(13) . . . . ?
C4 N1 C1 O1 -2.79(17) . . . . ?
C4 N1 C1 N2 178.18(10) . . . . ?
C4 N1 C2 O2 1.31(18) . . . . ?
C4 N1 C2 C3 -179.06(10) . . . . ?
C4 C5 C6 C7 177.69(11) . . . . ?
C4 C5 C10 C9 -178.08(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.399
